Dr. Schnieders receives NSF CAREER Award

Dr. Michael Schnieders has received a National Science Foundation CAREER Award for his project entitled “CAREER: Chemical Theory for the Protein Crystal Folding Problem.” Organic molecular crystals play an important role in a range of fields including chemistry, biochemistry, materials science, pharmacology, and engineering. One everyday example of organic molecular crystals are pharmaceutical tablets, which are typically formulated to optimize properties such as shelf-life (i.e. thermal stability) and solubility (i.e. dissolution upon ingestion). A perhaps less appreciated role of organic crystals has been their pivotal impact in understanding the structure and function of biomolecules (i.e. proteins) via X-ray crystallography experiments.

Whereas drug molecules typically consist of only a few dozen atoms, proteins generally consist of thousands of atoms whose packing (i.e. 3-dimensional arrangement) is described by a process called “protein folding”. A driving force behind the folding of proteins is the hydrophobic effect, which is also responsible for the commonly observed tendency of oil and water to separate. The work in Dr. Schnieder’s group focuses on the rigorous incorporation of all forces that contribute to protein folding into efficient algorithms for the computational prediction of peptide and protein crystal structures (polymorphs).

The approach combines advanced models of molecular interactions commonly used to predict small molecule crystal polymorphs with sophisticated molecular dynamics sampling algorithms needed to describe protein folding. The impact of this project will be to expand the boundaries of the crystal structure prediction (CSP) field beyond small organic molecules (i.e. dozens of atoms) to include peptides and proteins (i.e. hundreds or thousands of atoms).

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